smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1)=[NH+]C	ZINC000069870476	351633796	/nfs/dbraw/zinc/63/37/96/351633796.db2.gz	DULGUQAFMJSEKH-VXGBXAGGSA-N	2	2	270.377	-0.482	50	30		CBEALP
C#CC[NH+]1CCN(C(=O)N[C@H](C)[C@H]2C[N@H+](C)CCO2)CC1	ZINC000089908153	351735117	/nfs/dbraw/zinc/73/51/17/351735117.db2.gz	ZUJAXRFXIHAUTP-ZIAGYGMSSA-N	2	2	294.399	-0.334	50	30		CBEALP
C#CC[NH+]1CCN(C(=O)N[C@H](C)[C@H]2C[N@@H+](C)CCO2)CC1	ZINC000089908153	351735119	/nfs/dbraw/zinc/73/51/19/351735119.db2.gz	ZUJAXRFXIHAUTP-ZIAGYGMSSA-N	2	2	294.399	-0.334	50	30		CBEALP
C#CC[NH+]1CCN(C(=O)N[C@@H](C)[C@@H]2C[N@H+](C)CCO2)CC1	ZINC000089908150	351735315	/nfs/dbraw/zinc/73/53/15/351735315.db2.gz	ZUJAXRFXIHAUTP-KBPBESRZSA-N	2	2	294.399	-0.334	50	30		CBEALP
C#CC[NH+]1CCN(C(=O)N[C@@H](C)[C@@H]2C[N@@H+](C)CCO2)CC1	ZINC000089908150	351735319	/nfs/dbraw/zinc/73/53/19/351735319.db2.gz	ZUJAXRFXIHAUTP-KBPBESRZSA-N	2	2	294.399	-0.334	50	30		CBEALP
C#CC[NH+]1CCN(C(=O)[C@@H]([NH3+])CCSC)CC1	ZINC000040468546	174276682	/nfs/dbraw/zinc/27/66/82/174276682.db2.gz	UKEXDIDSZCJRDC-NSHDSACASA-N	2	2	255.387	-0.156	50	30		CBEALP
C#CC[NH2+]CC(=O)NCC[N@@H+]1CCOC(C)(C)C1	ZINC000888096567	584483080	/nfs/dbraw/zinc/48/30/80/584483080.db2.gz	KFCVRZQQIADGHB-UHFFFAOYSA-N	2	2	253.346	-0.564	50	30		CBEALP
C#CC[NH2+]CC(=O)NCC[N@H+]1CCOC(C)(C)C1	ZINC000888096567	584483082	/nfs/dbraw/zinc/48/30/82/584483082.db2.gz	KFCVRZQQIADGHB-UHFFFAOYSA-N	2	2	253.346	-0.564	50	30		CBEALP
C#CC[NH+]1CCN(C(=O)N[C@H](C)[C@@H]2C[N@H+](C)CCO2)CC1	ZINC000089908151	351734695	/nfs/dbraw/zinc/73/46/95/351734695.db2.gz	ZUJAXRFXIHAUTP-KGLIPLIRSA-N	2	2	294.399	-0.334	50	30		CBEALP
C#CC[NH+]1CCN(C(=O)N[C@H](C)[C@@H]2C[N@@H+](C)CCO2)CC1	ZINC000089908151	351734701	/nfs/dbraw/zinc/73/47/01/351734701.db2.gz	ZUJAXRFXIHAUTP-KGLIPLIRSA-N	2	2	294.399	-0.334	50	30		CBEALP
CNC(NC[C@H]([C@H]1CCOC1)[NH+]1CCOCC1)=[NH+]C	ZINC000069870480	351632950	/nfs/dbraw/zinc/63/29/50/351632950.db2.gz	DULGUQAFMJSEKH-NWDGAFQWSA-N	2	2	270.377	-0.482	50	30		CBEALP
C#CC[NH+]1CCN(C(=O)N[C@@H](C)[C@H]2C[N@H+](C)CCO2)CC1	ZINC000089908152	351734902	/nfs/dbraw/zinc/73/49/02/351734902.db2.gz	ZUJAXRFXIHAUTP-UONOGXRCSA-N	2	2	294.399	-0.334	50	30		CBEALP
C#CC[NH+]1CCN(C(=O)N[C@@H](C)[C@H]2C[N@@H+](C)CCO2)CC1	ZINC000089908152	351734904	/nfs/dbraw/zinc/73/49/04/351734904.db2.gz	ZUJAXRFXIHAUTP-UONOGXRCSA-N	2	2	294.399	-0.334	50	30		CBEALP
N#CCCCC1C(=O)NCC[NH2+]CCC[NH2+]CCNC1=O	ZINC000039217177	303149539	/nfs/dbraw/zinc/14/95/39/303149539.db2.gz	JGIQYPUXEHLRKL-UHFFFAOYSA-N	2	2	295.387	-0.888	50	30		CBEALP
Cc1cc(=O)[nH]c(NC(=[NH2+])N2CC[NH+](C)CC2)n1	ZINC000020028170	351353774	/nfs/dbraw/zinc/35/37/74/351353774.db2.gz	QLOMQGYWLOQLRD-UHFFFAOYSA-N	2	2	250.306	-0.728	50	30		CBEALP
C#CC[NH+]1CCC(C(=O)NCC[NH+]2CCOCC2)CC1	ZINC000057137004	351552877	/nfs/dbraw/zinc/55/28/77/351552877.db2.gz	LYXPWLBUVDMLRA-UHFFFAOYSA-N	2	2	279.384	-0.220	50	30		CBEALP
C=C(C)C[NH+]1CCN(C(=O)[C@@H]([NH3+])CCCNC(N)=O)CC1	ZINC001506420639	921577824	/nfs/dbraw/zinc/57/78/24/921577824.db2.gz	NZVNNRCZSKBNQS-LBPRGKRZSA-N	2	2	297.403	-0.518	50	30		CBEALP
C[NH+](C)CCC[NH2+]CCC[NH2+]CCCNC(=O)/C=N/O	ZINC000095115847	351768336	/nfs/dbraw/zinc/76/83/36/351768336.db2.gz	QHQKUPYSIJPWQD-SFQUDFHCSA-N	3	2	287.408	-0.526	50	30		CBEALP
COCCNC(=[NH2+])NCC(C)(C)[NH+]1CCOCC1	ZINC000058392868	351558390	/nfs/dbraw/zinc/55/83/90/351558390.db2.gz	KVBNPOUYYQQGLE-UHFFFAOYSA-N	2	2	258.366	-0.352	50	30		CBEALP